8-[(2Z)-2-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylidene]hydrazinyl]-8-oxooctanoic acid

C18H28N2O3 — CID 44634605

IUPAC8-[(2Z)-2-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylidene]hydrazinyl]-8-oxooctanoic acid
SMILESCC1(C)[C@H]2CC=C(/C=N\NC(=O)CCCCCCC(=O)O)[C@@H]1C2
InChIInChI=1S/C18H28N2O3/c1-18(2)14-10-9-13(15(18)11-14)12-19-20-16(21)7-5-3-4-6-8-17(22)23/h9,12,14-15H,3-8,10-11H2,1-2H3,(H,20,21)(H,22,23)/b19-12-/t14-,15-/m0/s1
InChIKeyKBCQEQYJOFBYTJ-UMAUMKHOSA-N
MW320.43 g/mol
LogP3.51
Rot. Bonds9

About 8-[(2Z)-2-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylidene]hydrazinyl]-8-oxooctanoic acid

8-[(2Z)-2-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylidene]hydrazinyl]-8-oxooctanoic acid (PubChem CID 44634605) has the molecular formula C18H28N2O3 and a molecular weight of 320.43 g/mol. Its IUPAC name is 8-[(2Z)-2-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylidene]hydrazinyl]-8-oxooctanoic acid.

Molecular Properties

Compound Name8-[(2Z)-2-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylidene]hydrazinyl]-8-oxooctanoic acid
PubChem CID44634605
Molecular FormulaC18H28N2O3
Molecular Weight320.43 g/mol
Exact Mass320.21
IUPAC Name8-[(2Z)-2-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylidene]hydrazinyl]-8-oxooctanoic acid
SMILESCC1(C)[C@H]2CC=C(/C=N\NC(=O)CCCCCCC(=O)O)[C@@H]1C2
InChIInChI=1S/C18H28N2O3/c1-18(2)14-10-9-13(15(18)11-14)12-19-20-16(21)7-5-3-4-6-8-17(22)23/h9,12,14-15H,3-8,10-11H2,1-2H3,(H,20,21)(H,22,23)/b19-12-/t14-,15-/m0/s1
InChIKeyKBCQEQYJOFBYTJ-UMAUMKHOSA-N
XLogP3.51
TPSA78.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[(2Z)-2-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylidene]hydrazinyl]-8-oxooctanoic acid?
The IUPAC name of 8-[(2Z)-2-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylidene]hydrazinyl]-8-oxooctanoic acid (CID 44634605) is 8-[(2Z)-2-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylidene]hydrazinyl]-8-oxooctanoic acid.
What is the SMILES notation for 8-[(2Z)-2-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylidene]hydrazinyl]-8-oxooctanoic acid?
The canonical SMILES for 8-[(2Z)-2-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylidene]hydrazinyl]-8-oxooctanoic acid is CC1(C)[C@H]2CC=C(/C=N\NC(=O)CCCCCCC(=O)O)[C@@H]1C2.
What is the InChIKey of 8-[(2Z)-2-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylidene]hydrazinyl]-8-oxooctanoic acid?
The InChIKey is KBCQEQYJOFBYTJ-UMAUMKHOSA-N. The full InChI is InChI=1S/C18H28N2O3/c1-18(2)14-10-9-13(15(18)11-14)12-19-20-16(21)7-5-3-4-6-8-17(22)23/h9,12,14-15H,3-8,10-11H2,1-2H3,(H,20,21)(H,22,23)/b19-12-/t14-,15-/m0/s1.
What are the key properties of 8-[(2Z)-2-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylidene]hydrazinyl]-8-oxooctanoic acid?
8-[(2Z)-2-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylidene]hydrazinyl]-8-oxooctanoic acid has a molecular weight of 320.43 g/mol, XLogP of 3.51, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2Z)-2-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylidene]hydrazinyl]-8-oxooctanoic acid is sourced from PubChem (CID 44634605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).